HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 7.603 | 14.815 | 31.275 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.606 | 14.820 | 31.296 | 90.00 | 90.00 | 90.00 | -2408.384 eV | 0.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.430 | 14.253 | 30.741 | 90.00 | 90.00 | 90.00 | -237291.614 kJ/mol | 1.30% | Download CIF |
| UMA | P212121 (19) | 7.592 | 14.638 | 31.147 | 90.00 | 90.00 | 90.00 | -2404.307 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.405 | 33.082 | 14.596 | 90.00 | 90.00 | 90.00 | -2407.752 eV | 29.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.287 | 32.063 | 14.125 | 90.00 | 90.00 | 90.00 | -237291.365 kJ/mol | 29.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.345 | 32.711 | 14.397 | 90.00 | 90.00 | 90.00 | -2403.951 eV | 29.69% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.